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CHEMBLOCK-ZINC00059116

 MMsINC code: MMs00491412
Type: Neutral
Formula: C22H13NO2
SMILES:   O=C1N(C(=O)c2c1cc1c(c2)cccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H13NO2/c24-21-18-12-15-7-1-2-8-16(15)13-19(18)22(25)23(21)20-11-5-9-14-6-3-4-10-17(14)20/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.351 g/mol  logS: -7.51435  SlogP: 4.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822306  Sterimol/B1: 2.72691  Sterimol/B2: 3.99859  Sterimol/B3: 4.00176
  Sterimol/B4: 7.22152  Sterimol/L: 16.4078 
 
 Surface and Volume Properties
  Accessible surface: 554.975  Positive charged surface: 256.734  Negative charged surface: 278.363  Volume: 307.5
  Hydrophobic surface: 486.899  Hydrophilic surface: 68.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.